(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoropyrrolidin-1-yl)prop-2-en-1-one

C17H12F8N4O — CID 71493953

About (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoropyrrolidin-1-yl)prop-2-en-1-one

(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoropyrrolidin-1-yl)prop-2-en-1-one (PubChem CID 71493953) has the molecular formula C17H12F8N4O and a molecular weight of 440.29 g/mol. Its IUPAC name is (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoropyrrolidin-1-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoropyrrolidin-1-yl)prop-2-en-1-one
• PubChem CID: 71493953
• Molecular Formula: C17H12F8N4O
• Molecular Weight: 440.29 g/mol
• Exact Mass: 440.09
• IUPAC Name: (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoropyrrolidin-1-yl)prop-2-en-1-one
• SMILES: O=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)N1CCC(F)(F)C1
• InChI: InChI=1S/C17H12F8N4O/c18-15(19)2-4-28(8-15)13(30)1-3-29-9-26-14(27-29)10-5-11(16(20,21)22)7-12(6-10)17(23,24)25/h1,3,5-7,9H,2,4,8H2/b3-1-
• InChIKey: ZEOUYRRLFIYDNJ-IWQZZHSRSA-N
• XLogP: 4.32
• TPSA: 51.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.29
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoropyrrolidin-1-yl)prop-2-en-1-one?

The IUPAC name of (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoropyrrolidin-1-yl)prop-2-en-1-one (CID 71493953) is (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoropyrrolidin-1-yl)prop-2-en-1-one.

What is the SMILES notation for (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoropyrrolidin-1-yl)prop-2-en-1-one?

The canonical SMILES for (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoropyrrolidin-1-yl)prop-2-en-1-one is O=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)N1CCC(F)(F)C1.

What is the InChIKey of (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoropyrrolidin-1-yl)prop-2-en-1-one?

The InChIKey is ZEOUYRRLFIYDNJ-IWQZZHSRSA-N. The full InChI is InChI=1S/C17H12F8N4O/c18-15(19)2-4-28(8-15)13(30)1-3-29-9-26-14(27-29)10-5-11(16(20,21)22)7-12(6-10)17(23,24)25/h1,3,5-7,9H,2,4,8H2/b3-1-.

What are the key properties of (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoropyrrolidin-1-yl)prop-2-en-1-one?

(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoropyrrolidin-1-yl)prop-2-en-1-one has a molecular weight of 440.29 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoropyrrolidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 71493953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).